8020-8607 Screening compound: N~1~-(3,4-diethoxyphenethyl)-3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

8020-8607 Screening compound: N~1~-(3,4-diethoxyphenethyl)-3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
8020-8607 Screening compound: N~1~-(3,4-diethoxyphenethyl)-3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-8607
N~1~-(3,4-diethoxyphenethyl)-3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8020-8607

Molecular Formula

C29H33NO9 (C29 H33 NO9)

Compound Name

N~1~-(3,4-diethoxyphenethyl)-3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-(7-methoxy-2H-13-benzodioxol-5-yl)propanamide

SMILES

CCOc(ccc(CCNC(CC(c1cc(OC)c2OCOc2c1)C(C(OC(C)=C1)=O)=C1O)=O)c1)c1OCC

InChI

InChI=1S/C29H33NO9/c1-5-35-22-8-7-18(12-23(22)36-6-2)9-10-30-26(32)15-20(27-21(31)11-17(3)39-29(27)33)19-13-24(34-4)28-25(14-19)37-16-38-28/h7-8,11-14,20,31H,5-6,9-10,15-16H2,1-4H3,(H,30,32)/t20-/m0/s1

InChI Key

LHMRZJBJXOQFET-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD30711801

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.58

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.445

Distribution Coefficient, logD

-0.547

Water Solubility, LogSw

-3.04

Polar Surface Area

100.763

Acid Dissociation Constant (pKa)

4.41

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.93

8020-8607 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8020-8607 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-8607?
Check Price and Availability of 8020-8607, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8020-8607 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-8607
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-8607
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8020-8607 available by request